methyl 4-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxy]benzoate

C19H18N2O5S — CID 16616473

IUPACmethyl 4-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxy]benzoate
SMILESCOC(=O)c1ccc(OC(=O)CCn2cnc3sc(C)c(C)c3c2=O)cc1
InChIInChI=1S/C19H18N2O5S/c1-11-12(2)27-17-16(11)18(23)21(10-20-17)9-8-15(22)26-14-6-4-13(5-7-14)19(24)25-3/h4-7,10H,8-9H2,1-3H3
InChIKeyGTNDOTIXGOCFHZ-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.86
Rot. Bonds5

About methyl 4-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxy]benzoate

methyl 4-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxy]benzoate (PubChem CID 16616473) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is methyl 4-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxy]benzoate
PubChem CID16616473
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Namemethyl 4-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxy]benzoate
SMILESCOC(=O)c1ccc(OC(=O)CCn2cnc3sc(C)c(C)c3c2=O)cc1
InChIInChI=1S/C19H18N2O5S/c1-11-12(2)27-17-16(11)18(23)21(10-20-17)9-8-15(22)26-14-6-4-13(5-7-14)19(24)25-3/h4-7,10H,8-9H2,1-3H3
InChIKeyGTNDOTIXGOCFHZ-UHFFFAOYSA-N
XLogP2.86
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
[3-(propylcarbamoylamino)phenyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 56528409
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanehydrazide
CID 60713001
methyl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-2-methylbenzoate
CID 24684276
[2-(2,2,2-trifluoroethoxy)phenyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 86884808
5,6-dimethyl-3-[4-(4-methylphenoxy)butyl]thieno[2,3-d]pyrimidin-4-one
CID 7731373
2-(3-chlorophenoxy)ethyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 31208621
3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid
CID 39164695
N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18150899
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 18162909
methyl 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate
CID 3358713
(4-ethoxyphenyl) 5-methyl-4-oxo-3-propylthieno[2,3-d]pyrimidine-6-carboxylate
CID 15998645

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxy]benzoate?
The IUPAC name of methyl 4-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxy]benzoate (CID 16616473) is methyl 4-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxy]benzoate.
What is the SMILES notation for methyl 4-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxy]benzoate?
The canonical SMILES for methyl 4-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxy]benzoate is COC(=O)c1ccc(OC(=O)CCn2cnc3sc(C)c(C)c3c2=O)cc1.
What is the InChIKey of methyl 4-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxy]benzoate?
The InChIKey is GTNDOTIXGOCFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-11-12(2)27-17-16(11)18(23)21(10-20-17)9-8-15(22)26-14-6-4-13(5-7-14)19(24)25-3/h4-7,10H,8-9H2,1-3H3.
What are the key properties of methyl 4-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxy]benzoate?
methyl 4-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxy]benzoate has a molecular weight of 386.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxy]benzoate is sourced from PubChem (CID 16616473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).